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ASINEX-ZINC04985808

 MMsINC code: MMs00422839
Type: Neutral
Formula: C16H22FN5O
SMILES:   Fc1ccc(cc1)C(n1nnc(c1)C(=O)NCCN(C)C)CC
InChI:   InChI=1/C16H22FN5O/c1-4-15(12-5-7-13(17)8-6-12)22-11-14(19-20-22)16(23)18-9-10-21(2)3/h5-8,11,15H,4,9-10H2,1-3H3,(H,18,23)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.384 g/mol  logS: -2.02399  SlogP: 1.8035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458933  Sterimol/B1: 2.10501  Sterimol/B2: 3.08864  Sterimol/B3: 4.16318
  Sterimol/B4: 9.09184  Sterimol/L: 16.9422 
 
 Surface and Volume Properties
  Accessible surface: 601.623  Positive charged surface: 403.374  Negative charged surface: 198.249  Volume: 310.25
  Hydrophobic surface: 477.469  Hydrophilic surface: 124.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00422840
ASINEX-ZINC04985808